penconazole_CONF14_octanol

Title:	penconazole_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435307
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF14_octanol
Cl	0.115469	-0.615621	2.235971
Cl	4.441808	1.334310	-0.210748
N	-1.294341	-1.858914	-0.697007
N	-1.893906	-2.638074	0.203993
N	0.076108	-3.512343	-0.393726
C	-1.544543	0.545021	-0.140952
C	-2.316363	1.811664	-0.533187
C	-1.877005	-0.602691	-1.104875
C	-0.050570	0.757592	-0.111304
C	-3.796365	1.757555	-0.169087
C	0.775661	0.263145	0.896145
C	0.579054	1.429348	-1.159018
C	-4.532050	3.028016	-0.566776
C	2.152926	0.436617	0.880106
C	1.948938	1.616324	-1.208564
C	-0.117668	-2.387304	-1.039068
C	2.727382	1.115253	-0.178376
C	-1.039077	-3.616569	0.354239
H	-1.882217	0.249148	0.854638
H	-1.863135	2.668852	-0.027906
H	-2.214819	2.002532	-1.606863
H	-1.515732	-0.372073	-2.107648
H	-2.953445	-0.750770	-1.173473
H	-4.279510	0.901596	-0.647376
H	-3.894926	1.599179	0.908746
H	-0.017781	1.822498	-1.972407
H	-4.096073	3.908109	-0.089624
H	-5.582996	2.985259	-0.277371
H	-4.496315	3.187882	-1.646347
H	2.762972	0.043016	1.681253
H	2.398160	2.144417	-2.038389
H	0.545938	-1.931439	-1.757404
H	-1.228049	-4.441541	1.023758

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.732979
Cl2	C17	1.728667
N3	C16	1.334452
N3	C8	1.443589
N3	N4	1.333555
N4	C18	1.307960
N5	C16	1.311384
N5	C18	1.346830
C6	H19	1.092137
C6	C8	1.535227
C6	C7	1.534255
C6	C9	1.509311
C7	C10	1.525091
C7	H20	1.093387
C7	H21	1.095227
C8	H22	1.090530
C8	H23	1.088741
C9	C12	1.394771
C9	C11	1.393589
C10	C13	1.521006
C10	H24	1.093094
C10	H25	1.093856
C11	C14	1.388239
C12	C15	1.383473
C12	H26	1.082765
C13	H29	1.091928
C13	H27	1.091931
C13	H28	1.090904
C14	C17	1.382364
C14	H30	1.081163
C15	H31	1.081338
C15	C17	1.385040
C16	H32	1.078977
C18	H33	1.079141

Solvation input


CPCM Dielectric	-0.02218831Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.16626927	Eh
Nuclear Repulsion	1567.65712473	Eh
Electronic Energy	-3156.82339400	Eh
One Electron Energy	-5292.19952704	Eh
Two Electron Energy	2135.37613304	Eh
Potential Energy	-3174.05772750	Eh
Kinetic Energy	1584.89145823	Eh
Virial Ratio	2.00269723
Dispersion correction	-0.017444076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.87287	31.89956	-0.97332
y	12.08771	-10.24557	1.84214
z	-11.10773	9.71566	-1.39207
μ [Debye]			6.36905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.16626927	Eh
Final Single Point Energy	-1589.18371335
CPCM Dielectric	-0.02218831	Eh
Nuclear Repulsion	1567.65712473	Eh
Dispersion correction	-0.017444076	Eh

Report data

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